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Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

Identifieur interne : 005B78 ( Main/Repository ); précédent : 005B77; suivant : 005B79

Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

Auteurs : RBID : Pascal:08-0389018

Descripteurs français

Pascal (Inist)
- Structure électronique, Propriété thermique, Calcul ab initio, Energie totale, Calcul APW, Onde plane, Approximation gradient généralisé, Propriété thermodynamique, Approximation Debye, Module compression, Coefficient dilatation thermique, Chaleur massique, Platine alliage, Indium alliage.

English descriptors

KwdEn :
- APW calculations, Ab initio calculations, Bulk modulus, Debye approximation, Electronic structure, Generalized gradient approximation, Indium alloys, Plane waves, Platinum alloys, Specific heat, Thermal expansion coefficient, Thermal properties, Thermodynamic properties, Total energy.

Abstract

In this paper, we report theoretical calculations based on ab initio total energy calculations using the full potential linearized augmented plane wave (FP-LAPW) method and the plane wave method with ultrasoft pseudo-potential (UPP) scheme in the frame of generalized gradient approximation (GGA). These calculations are the first step in the investigation of structural, electronic properties of Damiaoite PtIn₂. The thermodynamic properties will be calculated using the quasi-harmonic Debye model, in which the isothermal bulk modulus, thermal expansion coefficient, and specific heat for high pressures and temperatures are investigated. The major electronic trends show that PtIn₂ in Damiaoite structure is metallic with covalent bonding nature. The elastic properties calculations show that our system is mechanically stable but lower hard.

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Le document en format XML

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<author><name sortKey="Goumri Said, S" uniqKey="Goumri Said S">S. Goumri-Said</name>
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<author><name sortKey="Kanoun, M B" uniqKey="Kanoun M">M. B. Kanoun</name>
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<term>Generalized gradient approximation</term>
<term>Indium alloys</term>
<term>Plane waves</term>
<term>Platinum alloys</term>
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<term>Onde plane</term>
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<term>Approximation Debye</term>
<term>Module compression</term>
<term>Coefficient dilatation thermique</term>
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<front><div type="abstract" xml:lang="en">In this paper, we report theoretical calculations based on ab initio total energy calculations using the full potential linearized augmented plane wave (FP-LAPW) method and the plane wave method with ultrasoft pseudo-potential (UPP) scheme in the frame of generalized gradient approximation (GGA). These calculations are the first step in the investigation of structural, electronic properties of Damiaoite PtIn<sub>2</sub>
. The thermodynamic properties will be calculated using the quasi-harmonic Debye model, in which the isothermal bulk modulus, thermal expansion coefficient, and specific heat for high pressures and temperatures are investigated. The major electronic trends show that PtIn<sub>2</sub>
 in Damiaoite structure is metallic with covalent bonding nature. The elastic properties calculations show that our system is mechanically stable but lower hard.</div>
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<fA14 i1="01"><s1>Laboratoire de Physique de l'Etat Condensé, UMR CNRS 6087, Institut de Recherche en Ingénierie Moléculaire et Matériaux Fonctionnels, FR-CNRS 2575, Université du Maine, Avenue Olivier Messiaen</s1>
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<sZ>1 aut.</sZ>
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. The thermodynamic properties will be calculated using the quasi-harmonic Debye model, in which the isothermal bulk modulus, thermal expansion coefficient, and specific heat for high pressures and temperatures are investigated. The major electronic trends show that PtIn<sub>2</sub>
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<s5>07</s5>
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<s5>08</s5>
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<fC03 i1="10" i2="X" l="SPA"><s0>Módulo volumétrico</s0>
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<fC03 i1="12" i2="3" l="ENG"><s0>Specific heat</s0>
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<fC03 i1="13" i2="3" l="FRE"><s0>Platine alliage</s0>
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<fC03 i1="13" i2="3" l="ENG"><s0>Platinum alloys</s0>
<s5>15</s5>
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<fC03 i1="14" i2="3" l="FRE"><s0>Indium alliage</s0>
<s5>16</s5>
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<s5>16</s5>
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Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

Descripteurs français

English descriptors

Abstract

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